REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pi2_1_A DATA FIRST_RESID 3 DATA SEQUENCE YSKPccDLcM cTRSMPPQcS cEDRINScHS DcKScMcTRS QPGQcRcLDT DATA SEQUENCE NDFcYKPcKS R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 3 Y C 0.000 175.899 175.900 -0.002 0.000 1.272 3 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 3 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 4 S N -0.671 115.230 115.700 0.335 0.000 2.503 4 S HA 0.184 4.654 4.470 -0.000 0.000 0.217 4 S C 0.233 174.919 174.600 0.142 0.000 0.999 4 S CA -0.166 58.140 58.200 0.176 0.000 0.914 4 S CB -0.142 63.106 63.200 0.079 0.000 0.782 4 S HN 0.395 8.705 8.310 -0.000 0.000 0.520 5 K N 2.720 123.152 120.400 0.053 0.000 2.414 5 K HA 0.156 4.476 4.320 -0.000 0.000 0.272 5 K C -2.823 173.783 176.600 0.011 0.000 0.993 5 K CA -1.159 54.998 56.287 -0.216 0.000 0.964 5 K CB -0.031 31.966 32.500 -0.839 0.000 0.925 5 K HN 0.078 8.328 8.250 -0.000 0.000 0.487 6 P HA 0.188 4.608 4.420 -0.000 0.000 0.293 6 P C -0.773 176.257 177.300 -0.450 0.000 1.300 6 P CA -0.650 62.043 63.100 -0.678 0.000 0.792 6 P CB 0.511 31.451 31.700 -1.266 0.000 0.925 7 c N 1.505 119.950 118.600 -0.258 0.000 3.323 7 c HA 0.899 5.469 4.570 -0.000 0.000 0.324 7 c C -0.929 173.199 174.090 0.063 0.000 1.428 7 c CA -0.963 55.375 56.329 0.015 0.000 1.368 7 c CB 1.429 44.008 42.510 0.115 0.000 1.731 7 c HN 0.749 8.979 8.230 -0.000 0.000 0.455 8 c N 1.179 119.858 118.600 0.132 0.000 2.989 8 c HA 0.563 5.133 4.570 -0.000 0.000 0.397 8 c C 0.351 174.498 174.090 0.095 0.000 1.022 8 c CA -0.089 56.321 56.329 0.136 0.000 1.232 8 c CB 0.853 43.477 42.510 0.189 0.000 1.638 8 c HN 1.016 9.246 8.230 -0.000 0.000 0.534 9 D N 2.093 122.533 120.400 0.066 0.000 2.197 9 D HA 0.195 4.835 4.640 -0.000 0.000 0.212 9 D C 0.183 176.509 176.300 0.043 0.000 0.963 9 D CA 1.371 55.399 54.000 0.046 0.000 0.864 9 D CB 0.174 40.990 40.800 0.027 0.000 1.009 9 D HN 0.594 8.964 8.370 -0.000 0.000 0.479 10 L N 0.778 122.026 121.223 0.042 0.000 2.295 10 L HA 0.377 4.717 4.340 -0.000 0.000 0.281 10 L C -0.588 176.306 176.870 0.039 0.000 1.018 10 L CA -0.570 54.290 54.840 0.033 0.000 0.841 10 L CB 2.048 44.121 42.059 0.024 0.000 1.218 10 L HN -0.024 8.206 8.230 -0.000 0.000 0.424 11 c N 5.780 124.401 118.600 0.035 0.000 2.493 11 c HA 0.864 5.434 4.570 -0.000 0.000 0.326 11 c C -0.140 173.959 174.090 0.015 0.000 1.200 11 c CA -0.646 55.702 56.329 0.030 0.000 1.739 11 c CB 1.391 43.921 42.510 0.034 0.000 2.300 11 c HN 0.881 9.111 8.230 -0.000 0.000 0.500 12 M N 4.309 123.912 119.600 0.005 0.000 2.446 12 M HA 0.678 5.158 4.480 -0.000 0.000 0.294 12 M C -1.175 175.119 176.300 -0.011 0.000 1.158 12 M CA -0.225 55.074 55.300 -0.001 0.000 0.899 12 M CB 1.460 34.060 32.600 0.000 0.000 1.687 12 M HN 0.436 8.726 8.290 -0.000 0.000 0.455 13 c N 0.613 119.208 118.600 -0.009 0.000 2.802 13 c HA 0.833 5.403 4.570 -0.000 0.000 0.307 13 c C 0.440 174.524 174.090 -0.010 0.000 1.222 13 c CA -0.468 55.852 56.329 -0.015 0.000 1.580 13 c CB 2.529 45.032 42.510 -0.012 0.000 2.119 13 c HN 0.980 9.210 8.230 -0.000 0.000 0.479 14 T N -0.012 114.535 114.554 -0.012 0.000 2.909 14 T HA 0.315 4.665 4.350 -0.000 0.000 0.289 14 T C 0.576 175.273 174.700 -0.005 0.000 1.005 14 T CA -0.543 61.553 62.100 -0.008 0.000 1.084 14 T CB 0.583 69.445 68.868 -0.009 0.000 0.975 14 T HN 0.667 8.907 8.240 -0.000 0.000 0.509 15 R N 1.890 122.389 120.500 -0.003 0.000 2.849 15 R HA 0.150 4.490 4.340 -0.000 0.000 0.238 15 R C 0.749 177.049 176.300 -0.000 0.000 1.403 15 R CA -0.183 55.916 56.100 -0.001 0.000 1.303 15 R CB -1.204 29.096 30.300 0.000 0.000 1.191 15 R HN 0.798 9.068 8.270 -0.000 0.000 0.533 16 S N -0.093 115.606 115.700 -0.001 0.000 2.722 16 S HA 0.610 5.080 4.470 -0.000 0.000 0.292 16 S C -0.125 174.475 174.600 0.001 0.000 1.135 16 S CA -0.889 57.311 58.200 -0.001 0.000 1.003 16 S CB 1.790 64.989 63.200 -0.002 0.000 1.067 16 S HN 0.146 8.456 8.310 -0.000 0.000 0.546 17 M N 2.747 122.348 119.600 0.002 0.000 2.134 17 M HA 0.542 5.022 4.480 -0.000 0.000 0.310 17 M C -2.575 173.727 176.300 0.005 0.000 0.966 17 M CA -2.022 53.281 55.300 0.004 0.000 0.922 17 M CB 1.036 33.639 32.600 0.004 0.000 1.537 17 M HN 0.735 9.025 8.290 -0.000 0.000 0.424 18 P HA 0.431 4.851 4.420 -0.000 0.000 0.272 18 P C -2.952 174.350 177.300 0.004 0.000 1.230 18 P CA -0.834 62.272 63.100 0.010 0.000 0.788 18 P CB -0.270 31.439 31.700 0.016 0.000 0.949 19 P HA 0.120 4.540 4.420 -0.000 0.000 0.274 19 P C -0.670 176.618 177.300 -0.021 0.000 1.237 19 P CA -0.151 62.946 63.100 -0.006 0.000 0.793 19 P CB 0.739 32.438 31.700 -0.002 0.000 0.977 20 Q N 0.781 120.564 119.800 -0.029 0.000 2.339 20 Q HA 0.382 4.722 4.340 -0.000 0.000 0.268 20 Q C -0.963 175.005 176.000 -0.054 0.000 1.027 20 Q CA -0.210 55.566 55.803 -0.044 0.000 0.759 20 Q CB 1.044 29.763 28.738 -0.032 0.000 1.244 20 Q HN 0.446 8.716 8.270 -0.000 0.000 0.464 21 c N 1.316 119.862 118.600 -0.089 0.000 2.614 21 c HA 0.966 5.536 4.570 -0.000 0.000 0.320 21 c C 0.361 174.397 174.090 -0.089 0.000 1.200 21 c CA -0.540 55.737 56.329 -0.087 0.000 1.700 21 c CB 1.652 44.095 42.510 -0.111 0.000 2.275 21 c HN 0.940 9.170 8.230 -0.000 0.000 0.492 22 S N -0.175 115.498 115.700 -0.045 0.000 2.819 22 S HA 0.816 5.286 4.470 -0.000 0.000 0.299 22 S C -0.520 174.093 174.600 0.022 0.000 1.192 22 S CA -0.514 57.679 58.200 -0.012 0.000 0.847 22 S CB 1.142 64.335 63.200 -0.012 0.000 1.224 22 S HN 0.919 9.229 8.310 -0.000 0.000 0.537 23 c N 0.116 118.742 118.600 0.044 0.000 4.171 23 c HA 0.801 5.371 4.570 -0.000 0.000 0.169 23 c C -0.885 173.228 174.090 0.039 0.000 3.202 23 c CA 0.297 56.661 56.329 0.058 0.000 1.826 23 c CB 0.590 43.171 42.510 0.119 0.000 3.952 23 c HN 1.139 9.369 8.230 -0.000 0.000 0.458 24 E N 0.691 120.915 120.200 0.040 0.000 2.437 24 E HA 0.344 4.694 4.350 -0.000 0.000 0.253 24 E C -1.736 174.871 176.600 0.012 0.000 0.905 24 E CA -0.472 55.943 56.400 0.024 0.000 0.871 24 E CB 0.595 30.313 29.700 0.029 0.000 1.649 24 E HN 0.525 8.885 8.360 -0.000 0.000 0.422 25 D N 0.181 120.584 120.400 0.005 0.000 2.249 25 D HA 0.295 4.935 4.640 -0.000 0.000 0.246 25 D C -0.781 175.514 176.300 -0.007 0.000 1.114 25 D CA -0.221 53.777 54.000 -0.004 0.000 0.854 25 D CB 0.746 41.543 40.800 -0.005 0.000 1.132 25 D HN 0.181 8.551 8.370 -0.000 0.000 0.461 26 R N 1.869 122.361 120.500 -0.013 0.000 2.771 26 R HA 0.473 4.812 4.340 -0.000 0.000 0.274 26 R C -0.322 175.968 176.300 -0.016 0.000 0.987 26 R CA -0.864 55.227 56.100 -0.015 0.000 0.908 26 R CB 1.212 31.502 30.300 -0.016 0.000 1.213 26 R HN 0.499 8.769 8.270 -0.000 0.000 0.468 27 I N 0.230 120.791 120.570 -0.015 0.000 2.331 27 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 27 I C 0.111 176.221 176.117 -0.012 0.000 0.998 27 I CA -0.272 61.020 61.300 -0.013 0.000 1.267 27 I CB 1.094 39.086 38.000 -0.012 0.000 1.386 27 I HN 0.508 8.718 8.210 -0.000 0.000 0.476 28 N N 2.468 121.161 118.700 -0.012 0.000 2.811 28 N HA -0.214 4.526 4.740 -0.000 0.000 0.211 28 N C 0.015 175.517 175.510 -0.013 0.000 0.990 28 N CA 1.851 54.895 53.050 -0.011 0.000 1.362 28 N CB -0.824 37.658 38.487 -0.008 0.000 0.940 28 N HN 0.790 9.170 8.380 -0.000 0.000 0.572 29 S N -1.251 114.440 115.700 -0.015 0.000 2.556 29 S HA 0.646 5.116 4.470 -0.000 0.000 0.271 29 S C -0.314 174.268 174.600 -0.031 0.000 1.135 29 S CA -0.486 57.702 58.200 -0.019 0.000 0.858 29 S CB 2.492 65.688 63.200 -0.007 0.000 1.114 29 S HN 0.350 8.660 8.310 -0.000 0.000 0.468 30 c N 1.743 120.311 118.600 -0.055 0.000 2.352 30 c HA 0.625 5.195 4.570 -0.000 0.000 0.387 30 c C 0.253 174.291 174.090 -0.085 0.000 1.294 30 c CA -0.707 55.554 56.329 -0.113 0.000 2.137 30 c CB -0.244 42.155 42.510 -0.185 0.000 2.146 30 c HN 1.081 9.311 8.230 -0.000 0.000 0.559 31 H N -0.123 118.938 119.070 -0.016 0.000 2.771 31 H HA 0.231 4.787 4.556 -0.000 0.000 0.364 31 H C 1.236 176.549 175.328 -0.024 0.000 1.133 31 H CA 0.383 56.415 56.048 -0.026 0.000 1.423 31 H CB 0.166 29.885 29.762 -0.071 0.000 1.425 31 H HN 0.641 8.921 8.280 -0.000 0.000 0.606 32 S N 0.194 115.991 115.700 0.162 0.000 2.387 32 S HA -0.286 4.184 4.470 -0.000 0.000 0.230 32 S C 1.416 176.091 174.600 0.125 0.000 1.035 32 S CA 1.586 59.843 58.200 0.094 0.000 1.014 32 S CB -0.336 62.898 63.200 0.058 0.000 0.836 32 S HN 0.815 9.125 8.310 -0.000 0.000 0.466 33 D N 0.384 120.933 120.400 0.248 0.000 2.323 33 D HA 0.052 4.692 4.640 -0.000 0.000 0.209 33 D C 0.456 176.910 176.300 0.256 0.000 0.973 33 D CA 0.178 54.319 54.000 0.236 0.000 0.874 33 D CB 0.079 40.950 40.800 0.118 0.000 0.930 33 D HN 0.441 8.811 8.370 -0.000 0.000 0.521 34 c N 1.693 120.391 118.600 0.163 0.000 2.634 34 c HA 0.003 4.573 4.570 -0.000 0.000 0.418 34 c C 1.601 175.688 174.090 -0.005 0.000 1.373 34 c CA 0.016 56.305 56.329 -0.067 0.000 1.756 34 c CB -0.040 42.257 42.510 -0.356 0.000 2.589 34 c HN 0.105 8.335 8.230 -0.000 0.000 0.602 35 K N 2.244 122.652 120.400 0.013 0.000 2.308 35 K HA 0.178 4.498 4.320 -0.000 0.000 0.197 35 K C 0.513 177.110 176.600 -0.004 0.000 1.049 35 K CA 0.547 56.843 56.287 0.015 0.000 0.991 35 K CB 0.216 32.735 32.500 0.032 0.000 0.836 35 K HN 0.546 8.796 8.250 -0.000 0.000 0.500 36 S N 0.080 115.770 115.700 -0.018 0.000 2.779 36 S HA 0.356 4.825 4.470 -0.000 0.000 0.293 36 S C -1.537 173.040 174.600 -0.038 0.000 1.150 36 S CA -0.844 57.343 58.200 -0.021 0.000 1.057 36 S CB 0.499 63.691 63.200 -0.013 0.000 1.021 36 S HN 0.241 8.551 8.310 -0.000 0.000 0.485 37 c N 7.483 126.058 118.600 -0.042 0.000 2.322 37 c HA 0.828 5.398 4.570 -0.000 0.000 0.324 37 c C -0.200 173.867 174.090 -0.038 0.000 1.284 37 c CA -0.621 55.675 56.329 -0.055 0.000 1.606 37 c CB 0.092 42.565 42.510 -0.062 0.000 2.251 37 c HN 0.985 9.215 8.230 -0.000 0.000 0.502 38 M N 7.168 126.747 119.600 -0.036 0.000 2.243 38 M HA 0.697 5.177 4.480 -0.000 0.000 0.324 38 M C -1.098 175.187 176.300 -0.024 0.000 1.031 38 M CA 0.161 55.446 55.300 -0.025 0.000 0.949 38 M CB 0.864 33.452 32.600 -0.021 0.000 1.615 38 M HN 0.763 9.053 8.290 -0.000 0.000 0.430 39 c N 1.272 119.860 118.600 -0.019 0.000 2.848 39 c HA 0.827 5.397 4.570 -0.000 0.000 0.317 39 c C 0.173 174.256 174.090 -0.013 0.000 1.260 39 c CA -0.675 55.644 56.329 -0.017 0.000 1.656 39 c CB 2.110 44.610 42.510 -0.017 0.000 2.174 39 c HN 0.887 9.117 8.230 -0.000 0.000 0.479 40 T N -0.055 114.492 114.554 -0.011 0.000 2.889 40 T HA 0.349 4.699 4.350 -0.000 0.000 0.291 40 T C 0.026 174.721 174.700 -0.008 0.000 0.995 40 T CA -0.483 61.612 62.100 -0.009 0.000 1.092 40 T CB 0.501 69.364 68.868 -0.008 0.000 0.954 40 T HN 0.532 8.772 8.240 -0.000 0.000 0.506 41 R N 2.938 123.434 120.500 -0.007 0.000 2.878 41 R HA 0.334 4.674 4.340 -0.000 0.000 0.239 41 R C 0.163 176.460 176.300 -0.006 0.000 1.515 41 R CA 0.005 56.102 56.100 -0.006 0.000 1.210 41 R CB -0.790 29.507 30.300 -0.005 0.000 1.209 41 R HN 0.986 9.256 8.270 -0.000 0.000 0.610 42 S N 0.648 116.344 115.700 -0.006 0.000 2.615 42 S HA 0.310 4.780 4.470 -0.000 0.000 0.268 42 S C -1.387 173.210 174.600 -0.005 0.000 1.146 42 S CA -0.981 57.216 58.200 -0.005 0.000 0.818 42 S CB 2.368 65.564 63.200 -0.005 0.000 1.111 42 S HN 0.257 8.567 8.310 -0.000 0.000 0.465 43 Q N 2.096 121.893 119.800 -0.005 0.000 2.320 43 Q HA 0.537 4.877 4.340 -0.000 0.000 0.268 43 Q C -2.524 173.473 176.000 -0.005 0.000 1.023 43 Q CA -1.259 54.541 55.803 -0.005 0.000 0.744 43 Q CB 1.717 30.453 28.738 -0.004 0.000 1.246 43 Q HN 0.786 9.056 8.270 -0.000 0.000 0.462 44 P HA 0.403 4.823 4.420 -0.000 0.000 0.284 44 P C -0.088 177.207 177.300 -0.007 0.000 1.253 44 P CA -0.362 62.734 63.100 -0.006 0.000 0.800 44 P CB 1.084 32.780 31.700 -0.007 0.000 0.961 45 G N 1.594 110.389 108.800 -0.008 0.000 2.432 45 G HA2 0.283 4.243 3.960 -0.000 0.000 0.257 45 G HA3 0.283 4.243 3.960 -0.000 0.000 0.257 45 G C -0.705 174.188 174.900 -0.011 0.000 1.238 45 G CA -0.478 44.616 45.100 -0.009 0.000 0.838 45 G HN 0.564 8.854 8.290 -0.000 0.000 0.547 46 Q N 0.257 120.050 119.800 -0.011 0.000 2.347 46 Q HA 0.392 4.732 4.340 -0.000 0.000 0.262 46 Q C -0.652 175.339 176.000 -0.015 0.000 0.980 46 Q CA -0.461 55.335 55.803 -0.012 0.000 0.867 46 Q CB 1.656 30.388 28.738 -0.010 0.000 1.242 46 Q HN 0.529 8.799 8.270 -0.000 0.000 0.453 47 c N 2.139 120.727 118.600 -0.019 0.000 2.397 47 c HA 0.678 5.248 4.570 -0.000 0.000 0.343 47 c C 0.097 174.169 174.090 -0.029 0.000 1.188 47 c CA -0.720 55.594 56.329 -0.026 0.000 1.992 47 c CB 1.172 43.663 42.510 -0.032 0.000 2.358 47 c HN 0.800 9.030 8.230 -0.000 0.000 0.518 48 R N 0.044 120.523 120.500 -0.035 0.000 2.698 48 R HA 0.506 4.846 4.340 -0.000 0.000 0.275 48 R C -1.491 174.776 176.300 -0.056 0.000 1.001 48 R CA -0.399 55.679 56.100 -0.036 0.000 0.896 48 R CB 1.834 32.122 30.300 -0.021 0.000 1.218 48 R HN 0.840 9.110 8.270 -0.000 0.000 0.462 49 c N 3.982 122.541 118.600 -0.068 0.000 2.369 49 c HA 0.389 4.959 4.570 -0.000 0.000 0.358 49 c C 1.415 175.483 174.090 -0.036 0.000 1.274 49 c CA -0.432 55.844 56.329 -0.087 0.000 1.935 49 c CB -0.355 42.048 42.510 -0.178 0.000 2.431 49 c HN 0.806 9.036 8.230 -0.000 0.000 0.545 50 L N 2.955 124.159 121.223 -0.033 0.000 2.616 50 L HA 0.217 4.556 4.340 -0.000 0.000 0.229 50 L C 0.604 177.466 176.870 -0.014 0.000 1.110 50 L CA -0.060 54.769 54.840 -0.019 0.000 0.884 50 L CB -0.549 41.499 42.059 -0.018 0.000 1.115 50 L HN 0.602 8.832 8.230 -0.000 0.000 0.481 51 D N 1.086 121.481 120.400 -0.009 0.000 2.443 51 D HA 0.061 4.701 4.640 -0.000 0.000 0.234 51 D C 0.303 176.593 176.300 -0.017 0.000 1.172 51 D CA 0.880 54.880 54.000 -0.000 0.000 0.878 51 D CB 0.889 41.708 40.800 0.033 0.000 1.204 51 D HN -0.166 8.204 8.370 -0.000 0.000 0.453 52 T N 1.865 116.395 114.554 -0.040 0.000 2.881 52 T HA 0.423 4.773 4.350 -0.000 0.000 0.290 52 T C -0.664 173.958 174.700 -0.130 0.000 1.000 52 T CA -0.751 61.304 62.100 -0.075 0.000 0.978 52 T CB 0.599 69.438 68.868 -0.048 0.000 0.997 52 T HN 0.247 8.487 8.240 -0.000 0.000 0.443 53 N N 1.576 120.135 118.700 -0.234 0.000 3.283 53 N HA 0.416 5.155 4.740 -0.000 0.000 0.338 53 N C -0.592 174.760 175.510 -0.264 0.000 1.517 53 N CA -0.591 52.239 53.050 -0.368 0.000 0.733 53 N CB 1.326 39.273 38.487 -0.899 0.000 1.797 53 N HN 0.713 9.093 8.380 -0.000 0.000 0.637 54 D N -0.345 119.933 120.400 -0.202 0.000 2.501 54 D HA 0.183 4.823 4.640 -0.000 0.000 0.224 54 D C -0.256 176.078 176.300 0.057 0.000 1.202 54 D CA 0.080 54.062 54.000 -0.031 0.000 0.829 54 D CB 0.314 41.140 40.800 0.043 0.000 1.023 54 D HN 0.349 8.719 8.370 -0.000 0.000 0.499 55 F N -0.817 119.073 119.950 -0.100 0.000 2.662 55 F HA 0.614 5.141 4.527 -0.000 0.000 0.312 55 F C -1.238 174.458 175.800 -0.174 0.000 1.113 55 F CA -1.527 56.395 58.000 -0.130 0.000 0.951 55 F CB 1.064 39.969 39.000 -0.158 0.000 1.344 55 F HN -0.276 8.024 8.300 -0.000 0.000 0.462 56 c N 1.902 120.513 118.600 0.018 0.000 2.358 56 c HA 0.596 5.165 4.570 -0.000 0.000 0.342 56 c C -0.146 173.992 174.090 0.080 0.000 1.234 56 c CA -0.466 55.847 56.329 -0.026 0.000 1.969 56 c CB 0.348 42.878 42.510 0.033 0.000 2.346 56 c HN 0.722 8.952 8.230 -0.000 0.000 0.525 57 Y N 1.411 121.795 120.300 0.141 0.000 2.260 57 Y HA 0.242 4.792 4.550 -0.000 0.000 0.339 57 Y C 1.176 177.132 175.900 0.093 0.000 1.317 57 Y CA 0.284 58.468 58.100 0.141 0.000 1.514 57 Y CB 0.554 39.048 38.460 0.057 0.000 1.382 57 Y HN 0.434 8.714 8.280 -0.000 0.000 0.581 58 K N 1.528 122.075 120.400 0.244 0.000 2.098 58 K HA 0.301 4.621 4.320 -0.000 0.000 0.257 58 K C -2.542 174.135 176.600 0.128 0.000 0.999 58 K CA -1.725 54.649 56.287 0.145 0.000 0.924 58 K CB 0.440 33.007 32.500 0.111 0.000 1.028 58 K HN 0.306 8.556 8.250 -0.000 0.000 0.466 59 P HA -0.047 4.373 4.420 -0.000 0.000 0.266 59 P C -0.520 176.823 177.300 0.070 0.000 1.193 59 P CA -0.030 63.112 63.100 0.071 0.000 0.770 59 P CB 0.340 32.071 31.700 0.052 0.000 0.836 60 c N 4.287 122.913 118.600 0.044 0.000 2.627 60 c HA 0.091 4.660 4.570 -0.000 0.000 0.404 60 c C 1.017 175.115 174.090 0.013 0.000 1.340 60 c CA -0.425 55.914 56.329 0.016 0.000 1.758 60 c CB -1.230 41.247 42.510 -0.055 0.000 2.501 60 c HN 0.451 8.681 8.230 -0.000 0.000 0.588 61 K N 2.388 122.817 120.400 0.048 0.000 2.250 61 K HA 0.554 4.874 4.320 -0.000 0.000 0.285 61 K C 0.460 177.072 176.600 0.021 0.000 1.097 61 K CA 0.511 56.833 56.287 0.058 0.000 0.913 61 K CB 0.447 33.014 32.500 0.111 0.000 1.179 61 K HN 0.950 9.200 8.250 -0.000 0.000 0.462 62 S N 1.143 116.841 115.700 -0.004 0.000 5.984 62 S HA 0.140 4.610 4.470 -0.000 0.000 0.117 62 S C 0.863 175.454 174.600 -0.014 0.000 1.161 62 S CA 0.306 58.491 58.200 -0.024 0.000 1.393 62 S CB -0.096 63.058 63.200 -0.077 0.000 1.908 62 S HN 0.802 9.112 8.310 -0.000 0.000 0.533 63 R N 0.000 120.489 120.500 -0.019 0.000 2.786 63 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 63 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 63 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 63 R HN 0.000 8.270 8.270 -0.000 0.000 0.535